[
  {
    "molid": "mol29348",
    "smiles": "NC(=O)NC(C(=O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)N[C@H](C(=O)O)c1ccccc1",
        "std_free_energy": -3.1973166465759277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[OH+])N[C@H](C(=O)O)c1ccccc1",
        "std_free_energy": 6.726012706756592,
        "relative_population": 0.7116726417779949
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)N[C@H](C(O)=[OH+])c1ccccc1",
        "std_free_energy": 7.6295342445373535,
        "relative_population": 0.288327358222005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]